Temephos_CONF86_gas

Title:	Temephos_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392618
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF86_gas
S	0.021871	-4.025544	0.228870
S	-2.765330	2.114109	1.706014
S	3.419346	1.075568	-2.837137
P	-4.341444	1.391195	0.905521
P	4.303445	1.147699	-1.144307
O	-4.462910	-0.217441	0.849672
O	4.543605	-0.262942	-0.392189
O	-4.623316	1.758370	-0.621642
O	-5.740253	1.766777	1.577353
O	5.785262	1.736821	-1.123331
O	3.600355	1.982184	0.017844
C	-1.304109	-2.860954	0.392600
C	1.389246	-2.909943	0.065624
C	-3.398669	-1.066366	0.678195
C	3.499605	-1.147998	-0.237854
C	-2.227388	-3.020061	1.418010
C	2.236240	-3.017599	-1.029640
C	-1.451415	-1.804316	-0.501167
C	1.625462	-1.929719	1.025079
C	-3.277459	-2.125721	1.560105
C	3.297950	-2.138055	-1.183004
C	-2.488906	-0.901829	-0.357421
C	2.671344	-1.039197	0.869727
C	-4.514864	3.107324	-1.065022
C	-5.885602	1.778436	2.992372
C	6.720053	1.401779	-2.141846
C	2.936988	3.212335	-0.252528
H	-2.115891	-3.832830	2.123650
H	2.050373	-3.772531	-1.781987
H	-0.742677	-1.674725	-1.308471
H	0.974334	-1.847770	1.885170
H	-3.991724	-2.242090	2.364418
H	3.945714	-2.203849	-2.046395
H	-2.593069	-0.086408	-1.060445
H	2.849562	-0.266655	1.605057
H	-5.341754	3.709711	-0.686422
H	-4.558400	3.086366	-2.150880
H	-3.570815	3.553168	-0.747789
H	-5.095605	2.362223	3.467009
H	-6.850114	2.232054	3.206583
H	-5.872587	0.764943	3.396413
H	7.053146	0.367476	-2.043719
H	6.292544	1.547529	-3.135005
H	7.574388	2.062140	-2.014684
H	2.344213	3.449540	0.627196
H	3.658499	4.011982	-0.425941
H	2.280467	3.125808	-1.119236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.772267
S1	C12	1.772371
S2	P4	1.909851
S3	P5	1.911153
P4	O9	1.596586
P4	O8	1.595774
P4	O6	1.614182
P5	O10	1.594768
P5	O11	1.594144
P5	O7	1.616560
O6	C14	1.372110
O7	C15	1.377345
O8	C24	1.424087
O9	C25	1.422512
O10	C26	1.422484
O11	C27	1.423527
C12	C18	1.391762
C12	C16	1.388965
C13	C19	1.391830
C13	C17	1.388738
C14	C20	1.383723
C14	C22	1.388251
C15	C23	1.387296
C15	C21	1.383541
C16	C20	1.386609
C16	H28	1.082106
C17	C21	1.387208
C17	H29	1.081894
C18	H30	1.082055
C18	C22	1.382582
C19	C23	1.382401
C19	H31	1.081869
C20	H32	1.081959
C21	H33	1.081375
C22	H34	1.081667
C23	H35	1.081339
C24	H37	1.086932
C24	H38	1.091166
C24	H36	1.090851
C25	H41	1.091140
C25	H40	1.087170
C25	H39	1.090955
C26	H42	1.091037
C26	H43	1.091042
C26	H44	1.087260
C27	H46	1.090910
C27	H45	1.086997
C27	H47	1.090729

Total SCF energy

	Value	Units
Total Energy	-2950.71113203	Eh
Nuclear Repulsion	3390.40731294	Eh
Electronic Energy	-6341.11844496	Eh
One Electron Energy	-10811.56293281	Eh
Two Electron Energy	4470.44448785	Eh
Potential Energy	-5893.35374056	Eh
Kinetic Energy	2942.64260854	Eh
Virial Ratio	2.00274193
Dispersion correction	-0.023681907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68826	1.40825	-0.28001
y	11.28525	-10.20110	1.08415
z	0.54988	-0.29156	0.25833
μ [Debye]			2.92088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71113203	Eh
Final Single Point Energy	-2950.73481393
Nuclear Repulsion	3390.40731294	Eh
Dispersion correction	-0.023681907	Eh

Report data

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